3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one

C22H24ClN5O3 — CID 123347646

IUPAC3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1noc(Cc2cc(Cl)ccc2C=CC(=O)N2CCN(Cc3coc(C)n3)CC2)n1
InChIInChI=1S/C22H24ClN5O3/c1-15-24-21(31-26-15)12-18-11-19(23)5-3-17(18)4-6-22(29)28-9-7-27(8-10-28)13-20-14-30-16(2)25-20/h3-6,11,14H,7-10,12-13H2,1-2H3
InChIKeyNSTXGOYYDBEBGX-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.28
Rot. Bonds6

About 3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one

3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 123347646) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID123347646
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1noc(Cc2cc(Cl)ccc2C=CC(=O)N2CCN(Cc3coc(C)n3)CC2)n1
InChIInChI=1S/C22H24ClN5O3/c1-15-24-21(31-26-15)12-18-11-19(23)5-3-17(18)4-6-22(29)28-9-7-27(8-10-28)13-20-14-30-16(2)25-20/h3-6,11,14H,7-10,12-13H2,1-2H3
InChIKeyNSTXGOYYDBEBGX-UHFFFAOYSA-N
XLogP3.28
TPSA88.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]prop-2-enoic acid
CID 123762972
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 154065479
N-(2,4-dichlorophenyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxamide
CID 87013030
(E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 24614341
1-(azetidin-1-yl)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one
CID 141438173
acetylene;(E)-3-[4-chloro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 142887228
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 154065467
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 46700292
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 55506326
(E)-3-(2,4-dichlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 39161596
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 123737882
(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 162664598

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 123347646) is 3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one is Cc1noc(Cc2cc(Cl)ccc2C=CC(=O)N2CCN(Cc3coc(C)n3)CC2)n1.
What is the InChIKey of 3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NSTXGOYYDBEBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-15-24-21(31-26-15)12-18-11-19(23)5-3-17(18)4-6-22(29)28-9-7-27(8-10-28)13-20-14-30-16(2)25-20/h3-6,11,14H,7-10,12-13H2,1-2H3.
What are the key properties of 3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 441.92 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-[4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123347646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).